UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(8-azaspiro[4.5]decan-8-yl)ethyl]cyclopropanamine N-[2-(8-azaspiro[4.5]decan-8-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 8.25 -113.15 3 2 2 21 224.392 4 ↓
Hi High (pH 8-9.5) 2.38 6.02 -34.76 2 2 1 20 223.384 4 ↓
Hi High (pH 8-9.5) 2.38 6.96 -34.2 2 2 1 16 223.384 4 ↓

Analogs

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Popular Name: (2R)-3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methyl-propanenitrile (2R)-3-(8-azaspiro[4.5]decan-8-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.91 -40.78 2 3 1 40 262.421 4 ↓
Hi High (pH 8-9.5) 2.60 5.57 -6.13 1 3 0 39 261.413 4 ↓

Analogs

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Popular Name: (2S)-3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methyl-propanenitrile (2S)-3-(8-azaspiro[4.5]decan-8-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.72 -39.4 2 3 1 40 262.421 4 ↓
Hi High (pH 8-9.5) 2.60 5.92 -3.62 1 3 0 39 261.413 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 9.81 -35.76 2 4 1 43 295.447 6 ↓
Hi High (pH 8-9.5) 2.67 7.16 -3.25 1 4 0 42 294.439 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 8.45 -35.6 2 4 1 43 295.447 6 ↓
Hi High (pH 8-9.5) 2.67 7.45 -4 1 4 0 42 294.439 6 ↓

Analogs

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Popular Name: (2R)-3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methyl-propanamide (2R)-3-(8-azaspiro[4.5]decan-8-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.19 -38.3 4 4 1 60 280.436 5 ↓

Analogs

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Popular Name: (2S)-3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methyl-propanamide (2S)-3-(8-azaspiro[4.5]decan-8-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 5.74 -39.8 4 4 1 60 280.436 5 ↓

Analogs

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Popular Name: (2R)-3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methyl-propanoic (2R)-3-(8-azaspiro[4.5]decan-8-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.08 9.35 -67.5 3 4 1 61 281.42 5 ↓
Hi High (pH 8-9.5) 0.08 7.48 -31.19 2 4 0 60 280.412 5 ↓
Hi High (pH 8-9.5) 0.08 9.44 -33.51 2 4 0 57 280.412 5 ↓

Analogs

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Popular Name: (2S)-3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)-2-methyl-propanoic (2S)-3-(8-azaspiro[4.5]decan-8-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.08 9.37 -69 3 4 1 61 281.42 5 ↓
Hi High (pH 8-9.5) 0.08 8.22 -33.93 2 4 0 57 280.412 5 ↓
Hi High (pH 8-9.5) 0.08 7.54 -32.94 2 4 0 60 280.412 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 7.72 -37.31 2 4 1 43 281.42 6 ↓
Hi High (pH 8-9.5) 2.23 5.3 -2.94 1 4 0 42 280.412 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 7.64 -42.18 2 4 1 43 281.42 6 ↓
Hi High (pH 8-9.5) 2.23 5.67 -3.75 1 4 0 42 280.412 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 8.65 -36.93 2 4 1 43 295.447 7 ↓
Hi High (pH 8-9.5) 2.60 6.23 -2.73 1 4 0 42 294.439 7 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 8.57 -41.82 2 4 1 43 295.447 7 ↓
Hi High (pH 8-9.5) 2.60 6.59 -3.53 1 4 0 42 294.439 7 ↓

Analogs

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Popular Name: N-[(2S)-2-(8-azaspiro[4.5]decan-8-yl)propyl]cyclopropanamine N-[(2S)-2-(8-azaspiro[4.5]decan-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 8.88 -113.37 3 2 2 21 238.419 4 ↓
Hi High (pH 8-9.5) 2.71 7.58 -31.35 2 2 1 16 237.411 4 ↓
Hi High (pH 8-9.5) 2.71 7.07 -32.49 2 2 1 20 237.411 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(8-azaspiro[4.5]decan-8-yl)propyl]cyclopropanamine N-[(2R)-2-(8-azaspiro[4.5]decan-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 8.91 -113.49 3 2 2 21 238.419 4 ↓
Hi High (pH 8-9.5) 2.71 7.72 -29.73 2 2 1 16 237.411 4 ↓
Hi High (pH 8-9.5) 2.71 7 -32.64 2 2 1 20 237.411 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-butyl]cyclopropanamine N-[(2S)-2-(8-azaspiro[4.5]decan-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.49 9.4 -114.1 3 2 2 21 266.473 5 ↓
Hi High (pH 8-9.5) 3.49 8.02 -32.71 2 2 1 20 265.465 5 ↓
Hi High (pH 8-9.5) 3.49 8.12 -30.04 2 2 1 16 265.465 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-butyl]cyclopropanamine N-[(2R)-2-(8-azaspiro[4.5]decan-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.49 10.37 -107.58 3 2 2 21 266.473 5 ↓
Hi High (pH 8-9.5) 3.49 10.09 -29.23 2 2 1 16 265.465 5 ↓
Hi High (pH 8-9.5) 3.49 7.99 -32.94 2 2 1 20 265.465 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(8-azaspiro[4.5]decan-8-yl)butyl]cyclopropanamine N-[(2S)-2-(8-azaspiro[4.5]decan-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 9.39 -114.68 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.25 7.63 -32.6 2 2 1 20 251.438 5 ↓
Hi High (pH 8-9.5) 3.25 8.09 -31.17 2 2 1 16 251.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(8-azaspiro[4.5]decan-8-yl)butyl]cyclopropanamine N-[(2R)-2-(8-azaspiro[4.5]decan-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 9.99 -108.97 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.25 7.45 -32.87 2 2 1 20 251.438 5 ↓
Hi High (pH 8-9.5) 3.25 9.51 -29.34 2 2 1 16 251.438 5 ↓

Parameters Provided:

ring.id = 318075
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 318075 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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